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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Modeling of reduced effective secondary electron emission yield from a velvet surface

Complex structures on a material surface can significantly reduce total secondary electron emission from that surface. A velvet is a surface that consists of an array of vertically standing whiskers. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at the bottom of the structure and on the sides of the velvet whiskers. We performed numerical simulations and developed an approximate analytical model that calculates the net secondary electron emission yield from a velvet surface as a function of the velvet whisker length and packing density, and the angle of incidence of primary electrons. We found that to suppress secondary electrons, the following condition on dimensionless parameters must be met: (π/2) DΑ tan θ >> 1, where theta is the angle of incidence of the primary electron from the normal, D is the fraction of surface area taken up by the velvet whisker bases, and A is the aspect ratio, A = h/r, the ratio of height to radius of the velvet whiskers. We find that velvets available today can reduce the secondary electron yield by 90% from the value of a flat surface. As a result, the values of optimal velvet whisker packing density that maximally suppresses the secondary electron emission yield are determined as a function of velvet aspect ratio and the electron angle of incidence.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Preload Characterization of Short Models of MQXF the Nb 3 Sn Low-β Quadrupole for the Hi-Lumi LHC

MQXF is the Nb3Sn Low-β Quadrupole magnet that the HL-LHC project is planning to install in the LHC interaction regions in 2026 as part of an upgrade to increase the LHC inte-grated luminosity by about a factor of ten. The magnet will be fab-ricated in two different lengths: 4.2 m for MQXFA, built in the US by the Accelerator Upgrade Project (AUP), and 7.15 m for MQXFB, fabricated by CERN. In order to qualify the magnet de-sign and characterize its performance with different conductors, cable geometries and pre-load configuration, five short model magnets, called MQXFS, were fabricated, assembled and tested. The latest model, MQXFS6, uses a new powder-in-tube (PIT) su-perconducting wire, featuring a bundle barrier surrounding the filaments. The coil and the support structure were equipped with strain gauges and optical fibres to monitor strain during assembly, cool-down and excitation. In this paper we further develop the conventional azimuthal preload analysis and introduce a new set of tools for MQXF coil pack characterization which we use to an-alyse the behaviour of MQXFS6 room temperature preload and to reanalyse all the short models tested at CERN. A comparison is made between all the studied magnets revealing new characteriz-ing preload parameters.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Solids between the mechanical extremes of order and disorder

For over a century, physicists have described real solids in terms of perturbations about perfect crystalline order. Such an approach takes us only so far: a glass, another ubiquitous form of rigid matter, cannot be described in any meaningful sense as a defected crystal. Is there an opposite extreme to a crystal—a solid with complete disorder—that forms an alternative starting point for understanding real materials? Here, we argue that the solid comprising particles with finite-ranged interactions at the jamming transition constitutes such a limit. It has been shown that the physics associated with this transition can be extended to interactions that are long ranged. We demonstrate that jamming physics is not restricted to amorphous systems, but dominates the behaviour of solids with surprisingly high order. Just as the free-electron and tight-binding models represent two idealized cases from which to understand electronic structure, we identify two extreme limits of mechanical behaviour. Thus, the physics of jamming can be set side by side with the physics of crystals to provide an organizing structure for understanding the mechanical properties of solids over the entire spectrum of disorder.

Order↗
DOE OSTI2017

Optical analysis of nanoparticle packing after drying in microdroplets

The optical spectra of nanostructured patterns with different degrees of order, obtained by dehydration self-assembly of nanoparticles in solution microdroplets placed on a planar substrate, have been analyzed. The reflectance spectrum of the best-ordered pattern contains a characteristic peak, the position of which is determined by the average lattice period in the layer. It is shown that the height of this peak depends on the degree of order of the pattern structure. Patterns with different degrees of order have been simulated using a software for modeling the self-assembly process, which takes into account the properties of particles, substrate, and solvent, as well as the contact line dynamics during solvent evaporation. A peak occurs in the reflectance spectrum due to the resonance Rayleigh scattering in the ordered layer. The described technique for optical diagnostics can be used to analyze the degree of particle order in a pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Halogenated Dibenzo[ f , h ]quinoxaline Units Constructed 2D‐Conjugated Guest Acceptors for 19% Efficiency Organic Solar Cells

Abstract Halogenation of Y‐series small‐molecule acceptors (Y‐SMAs) is identified as an effective strategy to optimize photoelectric properties for achieving improved power‐conversion‐efficiencies (PCEs) in binary organic solar cells (OSCs). However, the effect of different halogenation in the 2D‐structured large π‐fused core of guest Y‐SMAs on ternary OSCs has not yet been systematically studied. Herein, four 2D‐conjugated Y‐SMAs (X‐QTP‐4F, including halogen‐free H‐QTP‐4F, chlorinated Cl‐QTP‐4F, brominated Br‐QTP‐4F, and iodinated I‐QTP‐4F) by attaching different halogens into 2D‐conjugation extended dibenzo[ f , h ]quinoxaline core are developed. Among these X‐QTP‐4F, Cl‐QTP‐4F has a higher absorption coefficient, optimized molecular crystallinity and packing, suitable cascade energy levels, and complementary absorption with PM6:L8‐BO host. Moreover, among ternary PM6:L8‐BO:X‐QTP‐4F blends, PM6:L8‐BO:Cl‐QTP‐4F obtains a more uniform and size‐suitable fibrillary network morphology, improved molecular crystallinity and packing, as well as optimized vertical phase distribution, thus boosting charge generation, transport, extraction, and suppressing energy loss of OSCs. Consequently, the PM6:L8‐BO:Cl‐QTP‐4F‐based OSCs achieve a 19.0% efficiency, which is among the state‐of‐the‐art OSCs based on 2D‐conjugated Y‐SMAs and superior to these devices based on PM6:L8‐BO host (17.70%) and with guests of H‐QTP‐4F (18.23%), Br‐QTP‐4F (18.39%), and I‐QTP‐4F (17.62%). The work indicates that halogenation in 2D‐structured dibenzo[ f , h ]quinoxaline core of Y‐SMAs guests is a promising strategy to gain efficient ternary OSCs.

14 SOLAR ENERGY↗
DOE OSTI2021

Random Close Packing as a Dynamical Phase Transition

Sphere packing is an ancient problem. The densest packing is known to be a face-centered cubic (FCC) crystal, with space-filling fraction Φ FCC = π / √ 18 ≈ 0.74 . The densest “random packing,” random close packing (RCP), is yet ill defined, although many experiments and simulations agree on a value Φ RCP ≈ 0.64 . We introduce a simple absorbing-state model, biased random organization (BRO), which exhibits a Manna class dynamical phase transition between absorbing and active states that has as its densest critical point Φ cmax ≈ 0.64 ≈ Φ RCP and, like other Manna class models, is hyperuniform at criticality. The configurations we obtain from BRO appear to be structurally identical to RCP configurations from other protocols. This leads us to conjecture that the highest-density absorbing state for an isotropic biased random organization model produces an ensemble of configurations that characterizes the state conventionally known as RCP.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Structure-induced switching of interpolymer adhesion at a solid–polymer melt interface

In this paper, we report a link between the interfacial structure and adhesive property of homopolymer chains physically adsorbed (i.e., via physisorption) onto solids. Polyethylene oxide (PEO) was used as a model and two different chain conformations of the adsorbed polymer were created on silicon substrates via the well-established Guiselin's approach: “flattened chains” which lie flat on the solid and are densely packed, and “loosely adsorbed polymer chains” which form bridges jointing up nearby empty sites on the solid surface and cover the flattened chains. We investigated the adhesion properties of the two different adsorbed chains using a custom-built adhesion testing device. Bilayers of a thick PEO overlayer on top of the flattened chains or loosely adsorbed chains were subjected to the adhesion test. The results revealed that the flattened chains do not show any adhesion even with the chemically identical free polymer on top, while the loosely adsorbed chains exhibit adhesion. Neutron reflectivity experiments corroborated that the difference in the interfacial adhesion is not attributed to the interfacial brodening at the free polymer–adsorbed polymer interface. Instead, coarse-grained molecular dynamics simulation results suggest that the tail parts of the loosely adsorbed chains act as “connector molecules”, bridging the free chains and substrate surface and improving the interfacial adhesion. Finally, these findings not only shed light on the structure–property relationship at the interface, but also provide a novel approach for developing sticking/anti-sticking technologies through precise control of the interfacial polymer nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Wafer-Scale Single-Crystalline Ferroelectric Perovskite Nanorod Arrays

1D ferroelectric nanostructures are promising for enhanced ferroelectric and piezoelectric performance on the nanoscale but their synthesis at the wafer scale using industrially compatible processes is challenging. In order to advance the nanostructure-based electronics, it is imperative to develop a silicon-compatible growth technique yielding high volumetric density and an ordered arrangement. Here, a major breakthrough is provided in addressing this need and ordered and close-packed single crystalline ferroelectric nanorod arrays, of composition PbZr 0.52 Ti 0.48 O 3 (PZT), grown on commercial grade 3 in. silicon wafer are demonstrated. PZT nanorods exhibit enhanced piezoelectric and ferroelectric performance compared to thin films of similar dimensions. Sandwich structured architecture utilizing 1D PZT nanorod arrays and 2D reduced graphene oxide thin film electrodes is fabricated to provide electrical connection. Combined, these results offer a clear pathway toward integration of ferroelectric nanodevices with commercial silicon electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhanced oxidation resistance of (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 refractory multi-principal element alloy up to 1300°C

Refractory-metal-based alloys are a potential replacement of current nickel-based superalloys due to their excellent mechanical strength at extremely high temperatures. However, severe oxidation in a high-temperature working environment limits their application. To address this challenge, a two-step coating process (including a Mo precoat and a Si-B pack cementation) was applied to an innovative refractory multi-principal element alloy (RMPEA) (Mo 95 W 5 ) 85 Ta 10 (TiZr) 5 . The coating is composed of an aluminoborosilica glass layer on top of a RMPEA-Si-B multilayered structure. Here, the coating effectively protects the RMPEA from oxidation in high-temperature environments, as demonstrated by phase-stable operation at 10–20% higher temperatures over state-of-the-art systems without any forced-cooling system. Following an isothermal exposure at 1300 °C, the weight change of the coated sample follows a paralinear kinetics with a minor weight loss of 4.2 mg/cm 2 after 50 h. Thermal cycling tests between 1300 °C and room temperature in air resulted in the total weight gain of only 2.6 mg/cm 2 after 450 cycles. The coating shows an excellent adherence to the substrate with a boride layer acting as a barrier that maintains the coating integrity. This two-step Mo-Si-B coating method can be adapted to provide environmental resistance to a wide range of RMPEA.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The large-area hybrid-optics RICH detector for the CLAS12 spectrometer

A large area ring-imaging Cherenkov detector has been designed to provide clean hadron identification capability in the momentum range from 3 GeV/c to 8 GeV/c for the CLAS12 experiments at the upgraded 12 GeV continuous electron beam accelerator facility of Jefferson Lab to study the 3D nucleon structure in the yet poorly explored valence region by deep-inelastic scattering, and to perform precision measurements in hadronization and hadron spectroscopy. The adopted solution foresees a novel hybrid optics design based on an aerogel radiator, composite mirrors and densely packed and highly segmented photon detectors. Cherenkov light will either be imaged directly (forward tracks) or after two mirror reflections (large angle tracks). Finally, the preliminary results of individual detector component tests and of the prototype performance at test-beams are reported here.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Crystal structure of paliperidone, C23H27FN4O3

The crystal structure of paliperidone has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Paliperidone crystallizes in space group P 2 1 / n (# 14) with a = 14.151 58(6), b = 21.537 80(9), c = 6.913 26(2) Å, β = 92.3176(2)°, V = 2105.396(13) Å 3 , and Z = 4. The unit-cell volume at 295 K is 1.5% larger than at 200 K, but the expansion is anisotropic; the b -axis is nearly constant at the two temperatures, while the a - and c -axes expand by 0.71 and 0.87%, respectively. There is only one significant hydrogen (H)-bond in the crystal structure. This H-bond is between the hydroxyl group O31–H58 and the ketone oxygen O25. The result is a chain along the c -axis with graph set C1,1(7). In addition to this H-bond, the molecular packing is dominated by van der Waals attractions. The powder pattern is included in the Powder Diffraction File ™ as entry 00-064-1497.

Kaduk, James A.↗
DOE OSTI2024

Direct Laser Writing Crystal Polymorphs of Organic Semiconductors for Phase Change Electronics

The many diverse polymorphic behaviors observed in organic electronic materials offer opportunities to modulate electronic properties through reversibly switching crystal structures. Here, we access the prolific polymorphism observed in two-dimensional quinoidal terthiophene via laser writing to locally heat and direct the phase transitions. We access a metastable polymorph IV through rapid cooling and observe distinct symmetry as well as packing through grazing incidence X-ray diffraction (GIXD). Using our open-source PolyChemPrint patterning platform, we direct laser heating to initiate the IV-I transition, switching the conductance by >2 orders of magnitude. Here, this is confirmed via a combination of GIXD and Raman spectroscopy. Finally, we demonstrate switching of transistor devices as well as discrete tuning of conductance via laser writing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Bulk Metallic Glass-like Scattering Signal in Small Metallic Nanoparticles

The atomic structure of Ni-Pd nanoparticles has been studied using atomic pair distribution function (PDF) analysis of X-ray total scattering data and with transmission electron microscopy (TEM). Larger nanoparticles have PDFs corresponding to the bulk face-centered cubic packing. However, the smallest nanoparticles have PDFs that strongly resemble those obtained from bulk metallic glasses (BMGs). In fact, by simply scaling the distance axis by the mean metallic radius, the curves may be collapsed onto each other and onto the PDF from a metallic glass sample. In common with a wide range of BMG materials, the intermediate range order may be fit with a damped single-frequency sine wave. When viewed in high-resolution TEM, these nanoparticles exhibit atomic fringes typical of those seen in small metallic clusters with icosahedral or decahedral order. These two seemingly contradictory results are reconciled by calculating the PDFs of models of icosahedra that would be consistent with the fringes seen in TEM. These model PDFs resemble the measured ones when significant atom-position disorder is introduced, drawing together the two diverse fields of metallic nanoparticles and BMGs and supporting the view that BMGs may contain significant icosahedral or decahedral order.

Doan-Nguyen, VVT↗
DOE OSTI2014

SU-E-T-634: Analysis of Volume Based GYN HDR Brachytherapy Plans for Dose Calculation to Organs At Risk(OAR)

Purpose: We have analyzed the dose volume histogram of 140 CT based HDR brachytherapy plans and evaluated the dose received to OAR ; rectum, bladder and sigmoid colon based on recommendations from ICRU and Image guided brachytherapy working group for cervical cancer . Methods: Our treatment protocol consist of XRT to whole pelvis with 45 Gy at 1.8Gy/fraction followed by 30 Gy at 6 Gy per fraction by HDR brachytherapy in 2 weeks . The CT compatible tandem and ovoid applicators were used and stabilized with radio opaque packing material. The patient was stabilized using special re-locatable implant table and stirrups for reproducibility of the geometry during treatment. The CT scan images were taken at 3mm slice thickness and exported to the treatment planning computer. The OAR structures, bladder, rectum and sigmoid colon were outlined on the images along with the applicators. The prescription dose was targeted to A left and A right as defined in Manchester system and optimized on geometry . The dosimetry was compared on all plans using the parameter Ci.sec.cGy-1 . Using the Dose Volume Histogram (DVH) obtained from the plans the doses to rectum, sigmoid colon and bladder for ICRU defined points and 2cc volume were analyzed and reported. The following criteria were used for limiting the tolerance dose by volume (D2cc) were calculated. The rectum and sigmoid colon doses were limited to <75Gy. The bladder dose was limited to < 90Gy from both XRT and HDR brachytherapy. Results: The average total (XRT+HDRBT) BED values to prescription volume was 120 Gy. Dose 2cc to rectum was 70Gy +/− 17Gy, dose to 2cc bladder was 82+/−32 Gy. The average Ci.sec.cGy-1 calculated for the HDR plans was 6.99 +/− 0.5 Conclusion: The image based treatment planning enabled to evaluati volume based dose to critical structures for clinical interpretation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Mo 4 FeGa 17.25– x Ge x : Complementary Point Substitutions, Buffering Frameworks, and Merging of the 18-n and Octet Bonding Schemes

We present the discovery of Mo 4 FeGa 17.25–x Ge x (x ∼ 2.1(4), based on determination of Ge content), a complex gallide featuring a variety of point substitution phenomena. Its crystal structure is derived from the Ti 2 Ni type, in which a diamond network of face-sharing octahedra is interpenetrated by a second diamond network of vertex-sharing stella quadrangula. However, while in the ideal Ti 2 Ni type these two frameworks run uninterrupted through the crystal, Mo 4 FeGa 17.25–x Ge x shows three variations. First, the inner tetrahedron of every other stella quadrangula is replaced with a main group atom, creating tetrahedra reminiscent of the Zintl phase NaTl. Next, a selection of Ga 6 octahedra are filled with Fe atoms, in a manner analogous to the stuffed AuCu 3 -type phases. Finally, the refined crystal structure shows that in each unit cell a single Ga2 atom in the octahedral network is substituted with a dumbbell of Ga/Ge atoms. Electronic structure calculations on ordered models of Mo 4 FeGa 17.25–x Ge x reveal a narrow band near the Fermi energy, which is explained in terms of the 18-n and octet bonding schemes using reversed approximation Molecular Orbital analysis. A DFT-chemical pressure analysis connects the tetrahedron/atom and atom/dumbbell substitutions to the relief of atomic packing tensions and highlights soft atomic motions within the octahedral framework and driving forces for atom/dumbbell substitution. The combination of soft vibrational modes, disorder, and a narrow band gap could make this phase of interest for potential thermoelectric properties.

Chemical structure↗
DOE OSTI2012

Molecular Origin of Electron Paramagnetic Resonance Line Shapes on [beta]-Barrel Membrane Proteins: The Local Solvation Environment Modulates Spin-Label Configuration

In this work, electron paramagnetic resonance (EPR) spectroscopy and X-ray crystallography were used to examine the origins of EPR line shapes from spin-labels at the protein-lipid interface on the {beta}-barrel membrane protein BtuB. Two atomic-resolution structures were obtained for the methanethiosulfonate spin-label derivatized to cysteines on the membrane-facing surface of BtuB. At one of these sites, position 156, the label side chain resides in a pocket formed by neighboring residues; however, it extends from the protein surface and yields a single-component EPR spectrum in the crystal that results primarily from fast rotation about the fourth and fifth bonds linking the spin-label to the protein backbone. In lipid bilayers, site 156 yields a multicomponent spectrum resulting from different rotameric states of the labeled side chain. Moreover, changes in the lipid environment, such as variations in bilayer thickness, modulate the EPR spectrum by modulating label rotamer populations. At a second site, position 371, the labeled side chain interacts with a pocket on the protein surface, leading to a highly immobilized single-component EPR spectrum that is not sensitive to hydrocarbon thickness. This spectrum is similar to that seen at other sites that are deep in the hydrocarbon, such as position 170. This work indicates that the rotameric states of spin-labels on exposed hydrocarbon sites are sensitive to the environment at the protein-hydrocarbon interface, and that this environment may modulate weak interactions between the labeled side chain and the protein surface. In the case of BtuB, lipid acyl chain packing is not symmetric around the {beta}-barrel, and EPR spectra from labeled hydrocarbon-facing sites in BtuB may reflect this asymmetry. In addition to facilitating the interpretation of EPR spectra of membrane proteins, these results have important implications for the use of long-range distance restraints in protein structure refinement that are obtained from spin-labels.

59 BASIC BIOLOGICAL SCIENCES↗